Phase relations, and mechanical and electronic properties of nickel borides, carbides, and nitrides from ab initio calculations

Nursultan E. Sagatov, Aisulu U. Abuova, Dinara N. Sagatova, Pavel N. Gavryushkin, Fatima U. Abuova, Konstantin D. Litasov

Результат исследования: Научные публикации в периодических изданияхстатьярецензирование

Аннотация

Based on density functional theory and the crystal structure prediction methods, USPEX and AIRSS, stable intermediate compounds in the Ni-X (X = B, C, and N) systems and their structures were determined in the pressure range of 0-400 GPa. It was found that in the Ni-B system, in addition to the known ambient-pressure phases, the new nickel boride, Ni2B3-Immm, stabilizes above 202 GPa. In the Ni-C system, Ni3C-Pnma was shown to be the only stable nickel carbide which stabilizes above 53 GPa. In the Ni-N system, four new phases, Ni6N-R3, Ni3N-Cmcm, Ni7N3-Pbca, and NiN2-Pa3, were predicted. For the new predicted phases enriched by a light-element, Ni2B3-Immm and NiN2-Pa3, mechanical and electronic properties have been studied.

Язык оригиналаанглийский
Страницы (с-по)33781-33787
Число страниц7
ЖурналRSC Advances
Том11
Номер выпуска53
DOI
СостояниеОпубликовано - 15 окт 2021

Предметные области OECD FOS+WOS

  • 2.04 ХИМИЧЕСКИЕ ТЕХНОЛОГИИ
  • 1.04 ХИМИЧЕСКИЕ НАУКИ

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